(1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C12H19NO2 — CID 102341928

IUPAC(1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\CCO
InChIInChI=1S/C12H19NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8,14H,4-7H2,1-3H3/b13-9-/t8-,12+/m1/s1
InChIKeyZLTODGPVRBOAPP-QXLJABRLSA-N
MW209.29 g/mol
LogP1.44
Rot. Bonds2

About (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 102341928) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID102341928
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\CCO
InChIInChI=1S/C12H19NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8,14H,4-7H2,1-3H3/b13-9-/t8-,12+/m1/s1
InChIKeyZLTODGPVRBOAPP-QXLJABRLSA-N
XLogP1.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 102341928) is (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\CCO.
What is the InChIKey of (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ZLTODGPVRBOAPP-QXLJABRLSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8,14H,4-7H2,1-3H3/b13-9-/t8-,12+/m1/s1.
What are the key properties of (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(2-hydroxyethylimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102341928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).